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ENAMINE-ZINC03431020

 MMsINC code: MMs01437575
Type: Neutral
Formula: C22H25ClN2O6S
SMILES:   Clc1ccc(cc1S(=O)(=O)N1CCCCCC1)C(OCC(=O)Nc1ccc(OC)cc1)=O
InChI:   InChI=1/C22H25ClN2O6S/c1-30-18-9-7-17(8-10-18)24-21(26)15-31-22(27)16-6-11-19(23)20(14-16)32(28,29)25-12-4-2-3-5-13-25/h6-11,14H,2-5,12-13,15H2,1H3,(H,24,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=110.92 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 480.969 g/mol  logS: -5.41719  SlogP: 3.7088  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0254976  Sterimol/B1: 3.03594  Sterimol/B2: 4.45862  Sterimol/B3: 4.71054
  Sterimol/B4: 4.76289  Sterimol/L: 24.1968 
 
 Surface and Volume Properties
  Accessible surface: 740.273  Positive charged surface: 460.416  Negative charged surface: 279.857  Volume: 418.75
  Hydrophobic surface: 599.49  Hydrophilic surface: 140.783
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.